N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

C12H17BrClN3O4S — CID 120583337

IUPACN-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C12H16BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)16-9)6-11(8)21(18,19)15-4-2-1-3-14;/h5-6,15H,1-4,7,14H2,(H,16,17);1H
InChIKeyZHCRNTVBWKRITI-UHFFFAOYSA-N
MW414.71 g/mol
LogP1.22
Rot. Bonds6

About N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride

N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (PubChem CID 120583337) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
PubChem CID120583337
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC NameN-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
SMILESCl.NCCCCNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2
InChIInChI=1S/C12H16BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)16-9)6-11(8)21(18,19)15-4-2-1-3-14;/h5-6,15H,1-4,7,14H2,(H,16,17);1H
InChIKeyZHCRNTVBWKRITI-UHFFFAOYSA-N
XLogP1.22
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[2-(methylamino)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 120824627
6-bromo-3-oxo-N-(pyrrolidin-2-ylmethyl)-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119974450
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278
6-bromo-N-[(4-methoxyphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 34030014
6-bromo-N-heptan-2-yl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 42958027
6-bromo-3-oxo-N-pyrrolidin-3-yl-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride
CID 119967195
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-bromo-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119961825
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079
6-chloro-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 55681625
N-[2-(4-chlorophenyl)ethyl]-6-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548331

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The IUPAC name of N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride (CID 120583337) is N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The canonical SMILES for N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is Cl.NCCCCNS(=O)(=O)c1cc2c(cc1Br)NC(=O)CO2.
What is the InChIKey of N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
The InChIKey is ZHCRNTVBWKRITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c13-8-5-9-10(20-7-12(17)16-9)6-11(8)21(18,19)15-4-2-1-3-14;/h5-6,15H,1-4,7,14H2,(H,16,17);1H.
What are the key properties of N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride?
N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonamide;hydrochloride is sourced from PubChem (CID 120583337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).